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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL304682
CHEMBL304682
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15N5OS

Additional synonyms for CHEMBL304682 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C)n2cc(nc2nc1OC)c3nnc(C)s3
Standard InChI InChI=1S/C13H15N5OS/c1-5-9-7(2)18-6-10(12-17-16-8(3)20-12)14 ...
Download InChI
Standard InChI Key VLKRJZVZFYMGRD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL304682

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
289.4 289.0997 2.44 3 65.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.92 3.46 3.46 3 20 0.74

Structural Alerts

There are no structural alerts for CHEMBL304682

Compound Cross References

ChemSpider ChemSpider:VLKRJZVZFYMGRD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL304682



IBM Patent System 209607C40EFAEF07CB5125CF3537EE70
Nikkaji J423.672F
PubChem 13669922
SureChEMBL SCHEMBL10379339
ZINC ZINC000013822429

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VLKRJZVZFYMGRD-UHFFFAOYSA-N spacer
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